A-317567   Click here for help

GtoPdb Ligand ID: 4116

Synonyms: A 317567 | A317567
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 53.11
Molecular weight 397.25
XLogP 6.12
No. Lipinski's rules broken 1
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Canonical SMILES NC(=N)c1ccc2c(c1)ccc(c2)C1CC1c1ccc2c(c1)C(C(C)C)N(CC2)C
Isomeric SMILES NC(=N)c1ccc2c(c1)ccc(c2)C1CC1c1ccc2c(c1)C(C(C)C)N(CC2)C
InChI InChI=1S/C27H31N3/c1-16(2)26-25-14-21(7-4-17(25)10-11-30(26)3)24-15-23(24)20-8-5-19-13-22(27(28)29)9-6-18(19)12-20/h4-9,12-14,16,23-24,26H,10-11,15H2,1-3H3,(H3,28,29)
1. Dubé GR, Lehto SG, Breese NM, Baker SJ, Wang X, Matulenko MA, Honoré P, Stewart AO, Moreland RB, Brioni JD. (2005)
Electrophysiological and in vivo characterization of A-317567, a novel blocker of acid sensing ion channels.
Pain, 117 (1-2): 88-96. [PMID:16061325]
2. Kuduk SD, Di Marco CN, Bodmer-Narkevitch V, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Sain N, Liang A et al.. (2010)
Synthesis, structure-activity relationship, and pharmacological profile of analogs of the ASIC-3 inhibitor A-317567.
ACS Chem Neurosci, 1 (1): 19-24. [PMID:22778804]